ChemSpider 2D Image | (6S)-8-Bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-2H-1-benzoxocine | C15H21BrO

(6S)-8-Bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-2H-1-benzoxocine

  • Molecular FormulaC15H21BrO
  • Average mass297.231 Da
  • Monoisotopic mass296.077576 Da
  • ChemSpider ID4483626

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6S)-8-Brom-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-2H-1-benzoxocin [German] [ACD/IUPAC Name]
(6S)-8-Bromo-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-2H-1-benzoxocine [ACD/IUPAC Name]
(6S)-8-Bromo-2,2,6,9-tétraméthyl-3,4,5,6-tétrahydro-2H-1-benzoxocine [French] [ACD/IUPAC Name]
2H-1-Benzoxocin, 8-bromo-3,4,5,6-tetrahydro-2,2,6,9-tetramethyl-, (6S)- [ACD/Index Name]
Halogenated(brominated) Helianane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL512382/
phrygioside B

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 328.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 129.3±29.0 °C
Index of Refraction: 1.510
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42119.72
ACD/KOC (pH 5.5): 71086.88
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42119.72
ACD/KOC (pH 7.4): 71086.88
Polar Surface Area: 9 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 253.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.000662 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2035
       log Kow used: 5.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.143 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.287E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -0.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0286
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0793
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1822
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0883 Pa (0.000662 mm Hg)
  Log Koa (Koawin est  ): 6.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E-005 
       Octanol/air (Koa) model:  4.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00123 
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  3.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.6469 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.424600 E-17 cm3/molecule-sec
      Half-Life =     0.178 Days (at 7E11 mol/cm3)
      Half-Life =      4.281 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00197 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2171
      Log Koc:  3.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.625 (BCF = 4216)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.0054 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.946  hours
    Half-Life from Model Lake :      165.8  hours   (6.908 days)

 Removal In Wastewater Treatment:
    Total removal:              91.48  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    83.01  percent
    Total to Air:                7.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0513          1.15         1000       
   Water     4.88            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 1.52e+003 hr

Click to predict properties on the Chemicalize site


Advertisement